CompChem-Database: details for selected entry

ChEBI189891_s0_p0 (104002)

FormulaC50H78NO10P
MW884.14
InChIKeyMJXPIPUEGBWANA-CRAOSHPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds139
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.5
logP13.091
PSA181.49
MR256.769
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-471.41027
PM7_Total_Energy_ev-10510.45116
PM7_Electronic_Energy_ev-150673.57351
PM7_Dipole_Debye3.93665
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.499
PM7_LUMO_Energy_ev-0.608
PM7_COSMO_Area_square_ang774.55
PM7_COSMO_Volue_cubic_ang1248.76
PM7_Electron_Affinity_ev0.608
PM7_Ionization_Energy_ev9.499
PM7_Energy_Gap_ev8.891
PM7_Global_Hardness_ev4.4455
PM7_Global_Softness_ev0.22494657518839276
PM7_Chemical_Potential_ev-5.0535
PM7_Electronigativity_ev5.0535
PM7_Back_Donation_Energy_ev-1.111375
PM7_Electrophilicity_ev2.872327325385221
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,46-47H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,46-47H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t46-,47+/m1/s1
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DuplicatesChEBI189891_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189891_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189891_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189891_s0_p0.sdf